Crystallography Open Database

Information card for entry 1558544

Preview

Coordinates	1558544.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H45 Al N2 O
Calculated formula	C33 H45 Al N2 O
SMILES	[Al]12(OC=CC=C2)[N](=C(C=C(N1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	Catalyst Control of Selectivity in the C‒O Bond Alumination of Biomass Derived Furans
Authors of publication	Hooper, Thomas; Brown, Ryan; Rekhroukh, Feriel; Garçon, Martí; White, Andrew J. P.; Costa, Paulo J.; Crimmin, Mark Richard
Journal of publication	Chemical Science
Year of publication	2020
a	10.9108 ± 0.0002 Å
b	12.4443 ± 0.0002 Å
c	22.7523 ± 0.0004 Å
α	90°
β	99.2427 ± 0.0019°
γ	90°
Cell volume	3049.14 ± 0.09 Å³
Cell temperature	173 ± 0.1 K
Ambient diffraction temperature	173 ± 0.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0652
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1078
Weighted residual factors for all reflections included in the refinement	0.1216
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
254136 (current)	2020-07-09	cif/ Adding structures of 1558541, 1558542, 1558543, 1558544, 1558545, 1558546, 1558547 via cif-deposit CGI script.	1558544.cif